PMID- 26580759
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20151222
LR  - 20151120
IS  - 1549-9626 (Electronic)
IS  - 1549-9618 (Linking)
VI  - 10
IP  - 6
DP  - 2014 Jun 10
TI  - Benchmark Study of Density Cumulant Functional Theory: Thermochemistry and 
      Kinetics.
PG  - 2389-98
LID - 10.1021/ct5002895 [doi]
AB  - We present an extensive benchmark study of density cumulant functional theory 
      (DCFT) for thermochemistry and kinetics of closed- and open-shell molecules. The 
      performance of DCFT methods (DC-06, DC-12, ODC-06, and ODC-12) is compared to 
      that of coupled-electron pair methods (CEPA0 and OCEPA0) and coupled-cluster 
      theory (CCSD and CCSD(T)) for the description of noncovalent interactions (A24 
      database), barrier heights of hydrogen-transfer reactions (HTBH38), radical 
      stabilization energies (RSE30), adiabatic ionization energies (AIE), and covalent 
      bond stretching in diatomic molecules. Our results indicate that out of four DCFT 
      methods the ODC-12 method is the most reliable and accurate DCFT formulation to 
      date. Compared to CCSD, ODC-12 shows superior results for all benchmark tests 
      employed in our study. With respect to coupled-pair theories, ODC-12 outperforms 
      CEPA0 and shows similar accuracy to the orbital-optimized CEPA0 variant (OCEPA0) 
      for systems at equilibrium geometries. For covalent bond stretching, ODC-12 is 
      found to be more reliable than OCEPA0. For the RSE30 and AIE data sets, ODC-12 
      shows competitive performance with CCSD(T). In addition to benchmark results, we 
      report new reference values for the RSE30 data set computed using coupled cluster 
      theory with up to perturbative quadruple excitations.
FAU - Copan, Andreas V
AU  - Copan AV
AD  - Center for Computational Quantum Chemistry, The University of Georgia , Athens, 
      Georgia 30602, United States.
FAU - Sokolov, Alexander Yu
AU  - Sokolov AY
AD  - Center for Computational Quantum Chemistry, The University of Georgia , Athens, 
      Georgia 30602, United States.
FAU - Schaefer, Henry F 3rd
AU  - Schaefer HF 3rd
AD  - Center for Computational Quantum Chemistry, The University of Georgia , Athens, 
      Georgia 30602, United States.
LA  - eng
PT  - Journal Article
PL  - United States
TA  - J Chem Theory Comput
JT  - Journal of chemical theory and computation
JID - 101232704
EDAT- 2014/06/10 00:00
MHDA- 2014/06/10 00:01
CRDT- 2015/11/19 06:00
PHST- 2015/11/19 06:00 [entrez]
PHST- 2014/06/10 00:00 [pubmed]
PHST- 2014/06/10 00:01 [medline]
AID - 10.1021/ct5002895 [doi]
PST - ppublish
SO  - J Chem Theory Comput. 2014 Jun 10;10(6):2389-98. doi: 10.1021/ct5002895.